Effects of Aromatic Ring (C6) Fictionalization on Electronic- Transport Properties of Armchair Graphene Nanribbons
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Date
2013-03
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Addis Ababa University
Abstract
Two dimensional structures like graphene nanostructures exhibit vanous phys ical
properties on in-plane anchoring of fun ctional groups. We have investi gated the
electronic band structure, the density of states (DOS), and the current-voltage (I-V)
characteri stics of pri stine and armchair nanoribbons (AGNRs) functionali zed with
aromatic ring (C6) by first- princi ples calculations with the help of ab-initio DFT code. A
C6 ring structure is in-plane anchored to the nano-ribbon to maximize the effects of
functionali zation on the properties of the nanostructures of various widths. Samples are
theoretically modeled, both in the periodic and open system nano-device configurations,
by using arm-chair nanoribbons of different widths with and without ring attachments.
Subsequently, the as-prepared nano-devices are simulated and their I-V characteri stics
are studied. The resul ts of these simulations are analysed by using the charge transfer,
which takes place during the final self consistent calculation routines amongst the C-ring
and its ribbons. We found a significant amount of change in the electro nic density of
states of the semiconducting ribbons due to the presence of C6-rings. Also, we have
demonstrated that the C-ring attachment can be effective ly used to tailor the energy
bandgaps of the semiconducting ribbons. In addition to this we have also showed the
nano-device feasibility of such ring functionalized ribbons. The property of bandgap
dependence on aromatic ring is also studied. Finally the prospects of functionalized
nanostruclllres of graphene are also discussed in this thesis, especially, the electronic and
transport properties of armchair ribbons are di scussed with respect to ring
functionalizations.
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Keywords
Effects of Aromatic Ring